trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate

C23H30O4SSeSi — CID 10673257

IUPACtrans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1[C@H]([Se]c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C23H30O4SSeSi/c1-6-27-22(24)23(28(25,26)18-14-12-17(2)13-15-18)16-20(23)21(30(3,4)5)29-19-10-8-7-9-11-19/h7-15,20-21H,6,16H2,1-5H3/t20-,21-,23+/m1/s1
InChIKeyDUEAGHRONAFHAO-XPNTWCBSSA-N
MW509.60 g/mol
LogP3.79
Rot. Bonds8

About trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate (PubChem CID 10673257) has the molecular formula C23H30O4SSeSi and a molecular weight of 509.60 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate
PubChem CID10673257
Molecular FormulaC23H30O4SSeSi
Molecular Weight509.60 g/mol
Exact Mass510.08
IUPAC Nametrans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1[C@H]([Se]c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C23H30O4SSeSi/c1-6-27-22(24)23(28(25,26)18-14-12-17(2)13-15-18)16-20(23)21(30(3,4)5)29-19-10-8-7-9-11-19/h7-15,20-21H,6,16H2,1-5H3/t20-,21-,23+/m1/s1
InChIKeyDUEAGHRONAFHAO-XPNTWCBSSA-N
XLogP3.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate (CID 10673257) is trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@]1(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1[C@H]([Se]c1ccccc1)[Si](C)(C)C.
What is the InChIKey of trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is DUEAGHRONAFHAO-XPNTWCBSSA-N. The full InChI is InChI=1S/C23H30O4SSeSi/c1-6-27-22(24)23(28(25,26)18-14-12-17(2)13-15-18)16-20(23)21(30(3,4)5)29-19-10-8-7-9-11-19/h7-15,20-21H,6,16H2,1-5H3/t20-,21-,23+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-1-(4-methylphenyl)sulfonyl-2-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10673257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).